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Found 3 papers, 1 papers with code
Electronic-structure properties from atom-centered predictions of the electron density
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models.
Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atoms into a suitable representation.
Chemical Physics
Multi-scale approach for the prediction of atomic scale properties
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds.
